2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone

C19H19F4N3O2 — CID 24953378

IUPAC2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1F)N1CCCC1
InChIInChI=1S/C19H19F4N3O2/c20-15-10-13(4-3-12(15)9-17(27)25-6-1-2-7-25)26-16-11-28-8-5-14(16)18(24-26)19(21,22)23/h3-4,10H,1-2,5-9,11H2
InChIKeyOBSDIQIBQLCKHT-UHFFFAOYSA-N
MW397.37 g/mol
LogP3.27
Rot. Bonds3

About 2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone

2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone (PubChem CID 24953378) has the molecular formula C19H19F4N3O2 and a molecular weight of 397.37 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
PubChem CID24953378
Molecular FormulaC19H19F4N3O2
Molecular Weight397.37 g/mol
Exact Mass397.14
IUPAC Name2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1F)N1CCCC1
InChIInChI=1S/C19H19F4N3O2/c20-15-10-13(4-3-12(15)9-17(27)25-6-1-2-7-25)26-16-11-28-8-5-14(16)18(24-26)19(21,22)23/h3-4,10H,1-2,5-9,11H2
InChIKeyOBSDIQIBQLCKHT-UHFFFAOYSA-N
XLogP3.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone (CID 24953378) is 2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1F)N1CCCC1.
What is the InChIKey of 2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is OBSDIQIBQLCKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O2/c20-15-10-13(4-3-12(15)9-17(27)25-6-1-2-7-25)26-16-11-28-8-5-14(16)18(24-26)19(21,22)23/h3-4,10H,1-2,5-9,11H2.
What are the key properties of 2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 397.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 24953378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).